tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C120H141Br2F10N11O15S10 — CID 159063508

About tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 159063508) has the molecular formula C120H141Br2F10N11O15S10 and a molecular weight of 2647.97 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
• PubChem CID: 159063508
• Molecular Formula: C120H141Br2F10N11O15S10
• Molecular Weight: 2647.97 g/mol
• Exact Mass: 2643.60
• IUPAC Name: tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
• SMILES: CC1CCc2c(sc(NC(=O)NCc3c(Br)sc4c3CCCC4)c2C(=O)OC(C)(C)C)C1.CC1CCc2c(sc(NC(=O)NCc3c(C(F)(F)F)sc4c3CCCC4)c2C(=O)OC(C)(C)C)C1.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCC(F)(F)C2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCC(F)(F)C2.O=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1sc2c(c1C(=O)OC1CCCC1)CCCC2
• InChI: InChI=1S/C28H33N3O3S2.C25H31F3N2O3S2.C24H31BrN2O3S2.C22H23F5N2O3S2.C21H23BrF2N2O3S2/c32-27(34-18-9-1-2-10-18)24-20-12-4-6-14-23(20)35-25(24)30-28(33)29-17-21-19-11-3-5-13-22(19)36-26(21)31-15-7-8-16-31;1-13-9-10-15-18(11-13)35-21(19(15)22(31)33-24(2,3)4)30-23(32)29-12-16-14-7-5-6-8-17(14)34-20(16)25(26,27)28;1-13-9-10-15-18(11-13)32-21(19(15)22(28)30-24(2,3)4)27-23(29)26-12-16-14-7-5-6-8-17(14)31-20(16)25;1-2-32-19(30)16-12-7-8-21(23,24)9-15(12)34-18(16)29-20(31)28-10-13-11-5-3-4-6-14(11)33-17(13)22(25,26)27;1-2-29-19(27)16-12-7-8-21(23,24)9-15(12)31-18(16)26-20(28)25-10-13-11-5-3-4-6-14(11)30-17(13)22/h7-8,15-16,18H,1-6,9-14,17H2,(H2,29,30,33);13H,5-12H2,1-4H3,(H2,29,30,32);13H,5-12H2,1-4H3,(H2,26,27,29);2-10H2,1H3,(H2,28,29,31);2-10H2,1H3,(H2,25,26,28)
• InChIKey: JYTOYLGLXGDTAQ-UHFFFAOYSA-N
• XLogP: 33.14
• TPSA: 342.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2647.97
LogP ≤ 5	33.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

The IUPAC name of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 159063508) is tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

The canonical SMILES for tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)NCc3c(Br)sc4c3CCCC4)c2C(=O)OC(C)(C)C)C1.CC1CCc2c(sc(NC(=O)NCc3c(C(F)(F)F)sc4c3CCCC4)c2C(=O)OC(C)(C)C)C1.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCC(F)(F)C2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCC(F)(F)C2.O=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1sc2c(c1C(=O)OC1CCCC1)CCCC2.

What is the InChIKey of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

The InChIKey is JYTOYLGLXGDTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S2.C25H31F3N2O3S2.C24H31BrN2O3S2.C22H23F5N2O3S2.C21H23BrF2N2O3S2/c32-27(34-18-9-1-2-10-18)24-20-12-4-6-14-23(20)35-25(24)30-28(33)29-17-21-19-11-3-5-13-22(19)36-26(21)31-15-7-8-16-31;1-13-9-10-15-18(11-13)35-21(19(15)22(31)33-24(2,3)4)30-23(32)29-12-16-14-7-5-6-8-17(14)34-20(16)25(26,27)28;1-13-9-10-15-18(11-13)32-21(19(15)22(28)30-24(2,3)4)27-23(29)26-12-16-14-7-5-6-8-17(14)31-20(16)25;1-2-32-19(30)16-12-7-8-21(23,24)9-15(12)34-18(16)29-20(31)28-10-13-11-5-3-4-6-14(11)33-17(13)22(25,26)27;1-2-29-19(27)16-12-7-8-21(23,24)9-15(12)31-18(16)26-20(28)25-10-13-11-5-3-4-6-14(11)30-17(13)22/h7-8,15-16,18H,1-6,9-14,17H2,(H2,29,30,33);13H,5-12H2,1-4H3,(H2,29,30,32);13H,5-12H2,1-4H3,(H2,26,27,29);2-10H2,1H3,(H2,28,29,31);2-10H2,1H3,(H2,25,26,28).

What are the key properties of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 2647.97 g/mol, XLogP of 33.14, 24 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate;ethyl 6,6-difluoro-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 159063508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).